MMsINC Database Search


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MMsINC code: MMs00974090

Type: Neutral
Formula: C₁₉H₁₃ClFN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2ccccc2F)c2c(cccc2)C1=O

InChI:

InChI=1/C19H13ClFN3O/c20-12-9-10-17(22-11-12)24-18(23-16-8-4-3-7-15(16)21)13-5-1-2-6-14(13)19(24)25/h1-11,18,23H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2826 kcal/mol

Physical Properties
Molecular Weight: 353.784 g/mol	logS: -4.9252	SlogP: 4.7407	Reactive groups: 0

Topological Properties
Globularity: 0.105099	Sterimol/B1: 3.45868	Sterimol/B2: 3.62218	Sterimol/B3: 4.47945
Sterimol/B4: 7.96429	Sterimol/L: 14.0033

Surface and Volume Properties
Accessible surface: 558.133	Positive charged surface: 273.63	Negative charged surface: 284.503	Volume: 308.625
Hydrophobic surface: 493.662	Hydrophilic surface: 64.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.